2-propoxyethyl anthracene-9-carboxylate

C20H20O3 — CID 86199632

IUPAC2-propoxyethyl anthracene-9-carboxylate
SMILESCCCOCCOC(=O)c1c2ccccc2cc2ccccc12
InChIInChI=1S/C20H20O3/c1-2-11-22-12-13-23-20(21)19-17-9-5-3-7-15(17)14-16-8-4-6-10-18(16)19/h3-10,14H,2,11-13H2,1H3
InChIKeyHNTQOSOJVVYPDS-UHFFFAOYSA-N
MW308.38 g/mol
LogP4.58
Rot. Bonds6

About 2-propoxyethyl anthracene-9-carboxylate

2-propoxyethyl anthracene-9-carboxylate (PubChem CID 86199632) has the molecular formula C20H20O3 and a molecular weight of 308.38 g/mol. Its IUPAC name is 2-propoxyethyl anthracene-9-carboxylate.

Molecular Properties

Compound Name2-propoxyethyl anthracene-9-carboxylate
PubChem CID86199632
Molecular FormulaC20H20O3
Molecular Weight308.38 g/mol
Exact Mass308.14
IUPAC Name2-propoxyethyl anthracene-9-carboxylate
SMILESCCCOCCOC(=O)c1c2ccccc2cc2ccccc12
InChIInChI=1S/C20H20O3/c1-2-11-22-12-13-23-20(21)19-17-9-5-3-7-15(17)14-16-8-4-6-10-18(16)19/h3-10,14H,2,11-13H2,1H3
InChIKeyHNTQOSOJVVYPDS-UHFFFAOYSA-N
XLogP4.58
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

2-propoxyethyl 1-chloroisoquinoline-3-carboxylate
CID 63840321
2-propoxyethyl anthracene-2-carboxylate
CID 86199695
2-(3-prop-2-enoyloxypropoxy)ethyl anthracene-9-carboxylate
CID 163713436
propyl 3-(diethylamino)anthracene-9-carboxylate
CID 135564260
2-(dimethylamino)ethyl anthracene-9-carboxylate
CID 71404240
[2-oxo-2-[[2-oxo-2-(propylamino)ethyl]amino]ethyl] anthracene-9-carboxylate
CID 9231199
4-bromobutyl anthracene-9-carboxylate
CID 71345742
anthracen-9-ylmethyl anthracene-9-carboxylate
CID 59653644
[3-(2,2-dimethylbutanoyloxy)-3-methylbutyl] anthracene-9-carboxylate
CID 59482739
10-[2,3-bis[10-(anthracene-9-carbonyloxy)decoxy]propoxy]decyl anthracene-9-carboxylate
CID 18767006
[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] anthracene-9-carboxylate
CID 2630406
dipropyl tetracene-2,3-dicarboxylate
CID 132917219

Frequently Asked Questions

What is the IUPAC name of 2-propoxyethyl anthracene-9-carboxylate?
The IUPAC name of 2-propoxyethyl anthracene-9-carboxylate (CID 86199632) is 2-propoxyethyl anthracene-9-carboxylate.
What is the SMILES notation for 2-propoxyethyl anthracene-9-carboxylate?
The canonical SMILES for 2-propoxyethyl anthracene-9-carboxylate is CCCOCCOC(=O)c1c2ccccc2cc2ccccc12.
What is the InChIKey of 2-propoxyethyl anthracene-9-carboxylate?
The InChIKey is HNTQOSOJVVYPDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O3/c1-2-11-22-12-13-23-20(21)19-17-9-5-3-7-15(17)14-16-8-4-6-10-18(16)19/h3-10,14H,2,11-13H2,1H3.
What are the key properties of 2-propoxyethyl anthracene-9-carboxylate?
2-propoxyethyl anthracene-9-carboxylate has a molecular weight of 308.38 g/mol, XLogP of 4.58, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propoxyethyl anthracene-9-carboxylate is sourced from PubChem (CID 86199632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).